Materials Data on MgV2O4 by Materials Project

Abstract

MgV2O4 is Spinel structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are three shorter (2.00 Å) and one longer (2.01 Å) Mg–O bond lengths. There are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six VO6 octahedra. There are four shorter (2.06 Å) and two longer (2.07 Å) V–O bond lengths. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 2.05–2.07 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six VO6 octahedra. There are four shorter (2.06 Å) and two longer (2.07 Å) V–O bond lengths. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six VO6 octahedra. There are four shorter (2.06 Å) and two longer (2.07 Å) V–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three V3+ atoms to form a mixture of distorted edge and corner-sharing OMgV3 trigonal pyramids. In the second O2- site, O2- is bonded to one Mg2+ and three V3+ atoms to form a mixture of distorted edge and corner-sharing OMgV3 trigonal pyramids. In the third O2- site, O2- is bonded to one Mg2+ and three V3+ atoms to form a mixture of distorted edge and corner-sharing OMgV3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Mg2+ and three V3+ atoms to form a mixture of distorted edge and corner-sharing OMgV3 trigonal pyramids.